New QSAR Models to Predict Human Transthyretin Disruption by Per- and Polyfluoroalkyl Substances (PFAS): Development and Application [PDF]
ToxicsPer- and polyfluoroalkyl substances (PFAS) are of concern because of their potential thyroid hormone system disruption by binding to human transthyretin (hTTR). However, the amount of experimental data is scarce.
Marco Evangelista +2 more
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A Review of Quantitative Structure–Activity Relationship (QSAR) Models to Predict Thyroid Hormone System Disruption by Chemical Substances [PDF]
ToxicsThyroid hormone (TH) system disruption by chemicals poses a significant concern due to the key role the TH system plays in essential body functions, including the metabolism, growth, and brain development.
Marco Evangelista, Ester Papa
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Mathematical models for predicting the toxicity of micropollutant mixtures in water [PDF]
Arhiv za Higijenu Rada i ToksikologijuWater pollution caused by micropollutants has been a global issue for decades, prompting the scientific community and industry professionals to develop new and effective wastewater treatment methods.
Zjačić Josipa Papac +2 more
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Molecules, 2023 In this study, we investigated PFAS (per- and polyfluoroalkyl substances) binding potencies to nuclear hormone receptors (NHRs): peroxisome proliferator-activated receptors (PPARs) α, β, and γ and thyroid hormone receptors (TRs) α and β.
Dominika Kowalska +6 more
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A Comparison of “Neural Networks and Multiple Linear Regressions” Models to Describe the Rejection of Micropollutants by Membranes [PDF]
Kemija u Industriji, 2020 A rejection process of organic compounds by nanofiltration and reverse osmosis membranes was modelled using the artificial neural networks. Three feed-forward neural networks based on quantitative structure-activity relationship (QSAR-NN models ...
Yamina Ammi +2 more
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An Application of InterCriteria Analysis Approach to Assess the AMMOS Software Platform Outcomes
Biomath, 2022 The experimental procedures of drug design, proven to be time-consuming and costly, are successfully complemented with computer-aided (in silico) approaches nowadays.
Dessislava Jereva +6 more
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Molecules, 2022 Quantitative structure–activity relationships (QSAR) are a widely used methodology allowing not only a better understanding of the mechanisms of chemical reactions, including radical scavenging, but also to predict the relevant properties of chemical ...
Petko Alov +2 more
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ChemTastesDB: A curated database of molecular tastants
Food Chemistry: Molecular Sciences, 2022 The purpose of this work is the creation of a chemical database named ChemTastesDB that includes both organic and inorganic tastants. The creation, curation pipeline and the main features of the database are described in detail.
Cristian Rojas +5 more
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Prediction of pEC50(M) and molecular docking study for the selective inhibition of arachidonate 5-lipoxygenase [PDF]
The Ukrainian Biochemical Journal, 2021 Arachidonate 5-lipoxygenase (ALOX5) is considered a prime target for drug discovery in the area of liver fibrosis, rheumatoid arthritis, atherosclerosis, cancer and asthma.
N. R. Das, P. G. R. Achary
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QSAR study of benzylidene hydrazine benzamides derivatives with in vitro anticancer activity against human lung cancer cell line A459 [PDF]
Journal of Pharmacy & Pharmacognosy Research, 2023 Context: In the last decade, resistance to epidermal growth factor receptor-tyrosine kinase inhibitors (EGFR-TKIs) in lung cancer cases has been widespread. The discovery and development of new drugs need to be done to overcome the case.
Galih Satrio Putra +6 more
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